(4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

C15H15F3N2O2S — CID 172567855

IUPAC(4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)/C1=C/c1ccc(N2CCCCCC2)s1
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)13-11(14(21)22-19-13)9-10-5-6-12(23-10)20-7-3-1-2-4-8-20/h5-6,9H,1-4,7-8H2/b11-9-
InChIKeyAILKBNLHGDRFRX-LUAWRHEFSA-N
MW344.36 g/mol
LogP3.99
Rot. Bonds2

About (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

(4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172567855) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172567855
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name(4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)/C1=C/c1ccc(N2CCCCCC2)s1
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)13-11(14(21)22-19-13)9-10-5-6-12(23-10)20-7-3-1-2-4-8-20/h5-6,9H,1-4,7-8H2/b11-9-
InChIKeyAILKBNLHGDRFRX-LUAWRHEFSA-N
XLogP3.99
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172567855) is (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is O=C1ON=C(C(F)(F)F)/C1=C/c1ccc(N2CCCCCC2)s1.
What is the InChIKey of (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is AILKBNLHGDRFRX-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c16-15(17,18)13-11(14(21)22-19-13)9-10-5-6-12(23-10)20-7-3-1-2-4-8-20/h5-6,9H,1-4,7-8H2/b11-9-.
What are the key properties of (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
(4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 344.36 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(azepan-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).